CID 39100

42023-73-4

Structural Information

Molecular Formula
C15H23NO2
SMILES
CCCCC(C)(CC)C(=O)OCC1=CC=CC=N1
InChI
InChI=1S/C15H23NO2/c1-4-6-10-15(3,5-2)14(17)18-12-13-9-7-8-11-16-13/h7-9,11H,4-6,10,12H2,1-3H3
InChIKey
CNRICIZYRZWMAB-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl 2-ethyl-2-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.17288 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.18016 161.8
[M+Na]+ 272.16210 167.2
[M-H]- 248.16560 163.2
[M+NH4]+ 267.20670 177.7
[M+K]+ 288.13604 165.0
[M+H-H2O]+ 232.17014 154.5
[M+HCOO]- 294.17108 181.2
[M+CH3COO]- 308.18673 195.7
[M+Na-2H]- 270.14755 166.3
[M]+ 249.17233 165.4
[M]- 249.17343 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.